7P5P

Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-X
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-02
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54187
Spacegroup name	P 61
Unit cell lengths	103.389, 103.389, 56.359
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.080 - 1.850
R-factor	0.1544
Rwork	0.153
R-free	0.18840
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.333
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.080	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.050	0.230
Number of reflections	26615	1125
<I/σ(I)>	10.4
Completeness [%]	90.4
Redundancy	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	0.3M (NH4)2SO4 1M Li2SO4 0.1M pH=5.6 Na3 citrate/HCl